Information card for entry 4037787

Structure parameters

• Formula: C28 H24 F3 N O3 S
• Calculated formula: C28 H24 F3 N O3 S
• SMILES: S(=O)(=O)(N1Cc2cc3c(OC)cccc3c(c2CC1)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C
• Title of publication: Regioselective Synthesis of Benzo-fused Tetrahydroisoquinoline-based Biaryls through a Tandem One-pot Halogenation of p-Benzynes from Enediynes and Suzuki-Miyaura Coupling.
• Authors of publication: Das, Eshani; Basak, Amit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.383 ± 0.002 Å
• b: 12.964 ± 0.003 Å
• c: 56.938 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9140 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2018
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No